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https://github.com/pfloos/quack
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fix QP graph
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a2155a4ae6
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@ -155,7 +155,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
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write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
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write(*,*)
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call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,OmRPA,rho_RPA,eG0W0lin,eG0W0)
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call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,OmRPA,rho_RPA,eG0W0lin,eG0W0)
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! Find all the roots of the QP equation if necessary
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@ -1,4 +1,4 @@
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subroutine QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW)
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subroutine QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,Omega,rho,eGWlin,eGW)
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! Compute the graphical solution of the QP equation
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@ -15,6 +15,8 @@ subroutine QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW)
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integer,intent(in) :: nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: SigX(nBas)
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double precision,intent(in) :: Vxc(nBas)
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double precision,intent(in) :: Omega(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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@ -27,7 +29,7 @@ subroutine QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW)
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integer,parameter :: maxIt = 64
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double precision,parameter :: thresh = 1d-6
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double precision,external :: SigmaC,dSigmaC
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double precision :: sig,dsig
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double precision :: sigC,dsigC
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double precision :: f,df
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double precision :: w
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@ -52,14 +54,14 @@ subroutine QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW)
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nIt = nIt + 1
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sig = SigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho)
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dsig = dSigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho)
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f = w - eHF(p) - sig
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df = 1d0 - dsig
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sigC = SigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho)
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dsigC = dSigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho)
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f = w - eHF(p) - SigX(p) - sigC + Vxc(p)
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df = 1d0 - dsigC
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w = w - f/df
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write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,f,sig
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write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,f,sigC
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end do
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@ -165,8 +165,8 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
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! Find graphical solution of the QP equation
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do is=1,nspin
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call unrestricted_QP_graph(nBas,nC(is),nO(is),nV(is),nR(is),nS_sc,eta,eHF(:,is),OmRPA, &
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rho_RPA(:,:,:,is),eGWlin(:,is),eGW(:,is))
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call unrestricted_QP_graph(nBas,nC(is),nO(is),nV(is),nR(is),nS_sc,eta,eHF(:,is),SigX(:,is),Vxc(:,is), &
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OmRPA,rho_RPA(:,:,:,is),eGWlin(:,is),eGW(:,is))
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end do
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end if
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@ -1,4 +1,4 @@
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subroutine unrestricted_QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW)
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subroutine unrestricted_QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,Omega,rho,eGWlin,eGW)
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! Compute the graphical solution of the QP equation
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@ -15,6 +15,8 @@ subroutine unrestricted_QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eG
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integer,intent(in) :: nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: SigX(nBas)
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double precision,intent(in) :: Vxc(nBas)
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double precision,intent(in) :: Omega(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS,nspin)
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@ -27,7 +29,7 @@ subroutine unrestricted_QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eG
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integer,parameter :: maxIt = 10
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double precision,parameter :: thresh = 1d-6
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double precision,external :: USigmaC,dUSigmaC
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double precision :: sig,dsig
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double precision :: sigC,dsigC
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double precision :: f,df
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double precision :: w
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@ -52,14 +54,14 @@ subroutine unrestricted_QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eG
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nIt = nIt + 1
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sig = USigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho)
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dsig = dUSigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho)
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f = w - eHF(p) - sig
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df = 1d0 - dsig
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sigC = USigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho)
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dsigC = dUSigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,Omega,rho)
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f = w - eHF(p) - SigX(p) + Vxc(p) - sigC
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df = 1d0 - dsigC
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w = w - f/df
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write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,f,sig
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write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,f,sigC
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end do
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